3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde

C18H19FO2 — CID 106529538

IUPAC3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde
SMILESCc1cc(C(C)(C)C)ccc1Oc1cc(F)cc(C=O)c1
InChIInChI=1S/C18H19FO2/c1-12-7-14(18(2,3)4)5-6-17(12)21-16-9-13(11-20)8-15(19)10-16/h5-11H,1-4H3
InChIKeyWTPZCCYLRDPDGR-UHFFFAOYSA-N
MW286.35 g/mol
LogP5.04
Rot. Bonds3

About 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde

3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde (PubChem CID 106529538) has the molecular formula C18H19FO2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde
PubChem CID106529538
Molecular FormulaC18H19FO2
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde
SMILESCc1cc(C(C)(C)C)ccc1Oc1cc(F)cc(C=O)c1
InChIInChI=1S/C18H19FO2/c1-12-7-14(18(2,3)4)5-6-17(12)21-16-9-13(11-20)8-15(19)10-16/h5-11H,1-4H3
InChIKeyWTPZCCYLRDPDGR-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.35
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(4,5-difluoro-2-methylphenoxy)-5-fluorobenzaldehyde
CID 114276742
3-(2-chloro-4-methylphenoxy)-5-fluorobenzaldehyde
CID 106529572
3-fluoro-5-(4-fluoro-3-methylphenoxy)benzaldehyde
CID 106529596
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde
CID 106529539
3-fluoro-5-(2-methylsulfanylphenoxy)benzaldehyde
CID 106529577
3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde
CID 106529601
3-fluoro-5-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 106529559
3-(2-bromophenoxy)-5-fluorobenzaldehyde
CID 106529469
3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde
CID 106529597
4-(3,5-dimethoxyphenoxy)-3-methylbenzaldehyde
CID 62122305
2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene
CID 164953864
2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline
CID 63457104

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde?
The IUPAC name of 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde (CID 106529538) is 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde.
What is the SMILES notation for 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde?
The canonical SMILES for 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde is Cc1cc(C(C)(C)C)ccc1Oc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde?
The InChIKey is WTPZCCYLRDPDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO2/c1-12-7-14(18(2,3)4)5-6-17(12)21-16-9-13(11-20)8-15(19)10-16/h5-11H,1-4H3.
What are the key properties of 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde?
3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde has a molecular weight of 286.35 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde is sourced from PubChem (CID 106529538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).